Resolution: 3.6→29.75 Å / Cor.coef. Fo:Fc: 0.828 / Cor.coef. Fo:Fc free: 0.779 / SU B: 89.944 / SU ML: 1.15 / Cross valid method: THROUGHOUT / ESU R Free: 0.936 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.37422
585
5 %
RANDOM
Rwork
0.32141
-
-
-
obs
0.32411
11165
96.48 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 111.763 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.51 Å2
0 Å2
-0 Å2
2-
-
-5.54 Å2
0 Å2
3-
-
-
7.05 Å2
Refinement step
Cycle: 1 / Resolution: 3.6→29.75 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4384
698
0
0
5082
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.012
5271
X-RAY DIFFRACTION
r_bond_other_d
0.009
0.016
4380
X-RAY DIFFRACTION
r_angle_refined_deg
2.092
1.692
7295
X-RAY DIFFRACTION
r_angle_other_deg
0.687
1.562
10300
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
11.556
5
548
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
8.116
5
50
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
18.475
10
753
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
X-RAY DIFFRACTION
r_chiral_restr
0.09
0.2
784
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
5636
X-RAY DIFFRACTION
r_gen_planes_other
0.005
0.02
986
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
12.746
11.83
2198
X-RAY DIFFRACTION
r_mcbond_other
12.744
11.83
2198
X-RAY DIFFRACTION
r_mcangle_it
18.489
17.553
2744
X-RAY DIFFRACTION
r_mcangle_other
18.486
17.554
2745
X-RAY DIFFRACTION
r_scbond_it
11.058
11.409
3073
X-RAY DIFFRACTION
r_scbond_other
11.056
11.41
3074
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_scangle_other
16.135
16.978
4552
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 3.6→3.694 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.609
30
-
Rwork
0.581
542
-
obs
-
-
65 %
+
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